2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate

C25H27N7O6 — CID 3040271

IUPAC2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate
SMILESCN(CCOC(=O)c1ccncc1)CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1ccncc1
InChIInChI=1S/C25H27N7O6/c1-29(12-13-37-23(34)17-4-8-26-9-5-17)14-19(38-24(35)18-6-10-27-11-7-18)15-32-16-28-21-20(32)22(33)31(3)25(36)30(21)2/h4-11,16,19H,12-15H2,1-3H3
InChIKeyOATHBXHOFCAEDJ-UHFFFAOYSA-N
MW521.53 g/mol
LogP0.24
Rot. Bonds10

About 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate

2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate (PubChem CID 3040271) has the molecular formula C25H27N7O6 and a molecular weight of 521.53 g/mol. Its IUPAC name is 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate.

Molecular Properties

Compound Name2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate
PubChem CID3040271
Molecular FormulaC25H27N7O6
Molecular Weight521.53 g/mol
Exact Mass521.20
IUPAC Name2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate
SMILESCN(CCOC(=O)c1ccncc1)CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1ccncc1
InChIInChI=1S/C25H27N7O6/c1-29(12-13-37-23(34)17-4-8-26-9-5-17)14-19(38-24(35)18-6-10-27-11-7-18)15-32-16-28-21-20(32)22(33)31(3)25(36)30(21)2/h4-11,16,19H,12-15H2,1-3H3
InChIKeyOATHBXHOFCAEDJ-UHFFFAOYSA-N
XLogP0.24
TPSA143.44 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate?
The IUPAC name of 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate (CID 3040271) is 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate.
What is the SMILES notation for 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate?
The canonical SMILES for 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate is CN(CCOC(=O)c1ccncc1)CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1ccncc1.
What is the InChIKey of 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate?
The InChIKey is OATHBXHOFCAEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O6/c1-29(12-13-37-23(34)17-4-8-26-9-5-17)14-19(38-24(35)18-6-10-27-11-7-18)15-32-16-28-21-20(32)22(33)31(3)25(36)30(21)2/h4-11,16,19H,12-15H2,1-3H3.
What are the key properties of 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate?
2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate has a molecular weight of 521.53 g/mol, XLogP of 0.24, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate is sourced from PubChem (CID 3040271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).